methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate

C19H26N2O3 — CID 83946522

IUPACmethyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate
SMILESCCN1CCc2c(c3cc(C)cc(C(=O)OC)c3n2CCCO)C1
InChIInChI=1S/C19H26N2O3/c1-4-20-8-6-17-16(12-20)14-10-13(2)11-15(19(23)24-3)18(14)21(17)7-5-9-22/h10-11,22H,4-9,12H2,1-3H3
InChIKeyKKRHUDWJSPOEFS-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate

methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate (PubChem CID 83946522) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate
PubChem CID83946522
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate
SMILESCCN1CCc2c(c3cc(C)cc(C(=O)OC)c3n2CCCO)C1
InChIInChI=1S/C19H26N2O3/c1-4-20-8-6-17-16(12-20)14-10-13(2)11-15(19(23)24-3)18(14)21(17)7-5-9-22/h10-11,22H,4-9,12H2,1-3H3
InChIKeyKKRHUDWJSPOEFS-UHFFFAOYSA-N
XLogP2.50
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
The IUPAC name of methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate (CID 83946522) is methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate is CCN1CCc2c(c3cc(C)cc(C(=O)OC)c3n2CCCO)C1.
What is the InChIKey of methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
The InChIKey is KKRHUDWJSPOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-4-20-8-6-17-16(12-20)14-10-13(2)11-15(19(23)24-3)18(14)21(17)7-5-9-22/h10-11,22H,4-9,12H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-(3-hydroxypropyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate is sourced from PubChem (CID 83946522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).